The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry.

Autor: Li Manni G; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Fdez Galván I; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., Alavi A; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom., Aleotti F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Aquilante F; Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland., Autschbach J; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States., Avagliano D; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Baiardi A; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Bao JJ; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Battaglia S; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., Birnoschi L; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Blanco-González A; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Bokarev SI; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.; Chemistry Department, School of Natural Sciences, Technical University of Munich, Lichtenbergstr. 4, 85748 Garching, Germany., Broer R; Theoretical Chemistry, Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands., Cacciari R; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Calio PB; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Carlson RK; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Carvalho Couto R; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden., Cerdán L; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain.; Instituto de Óptica (IO-CSIC), Consejo Superior de Investigaciones Científicas, 28006, Madrid, Spain., Chibotaru LF; Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium., Chilton NF; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Church JR; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Conti I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark., Cuéllar-Zuquin J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Daoud RE; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Dattani N; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada.; HPQC College, Waterloo, N2T 2K9 Ontario Canada., Decleva P; Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy., de Graaf C; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain.; ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain., Delcey MG; Division of Theoretical Chemistry and Biology, School of Engineering Sciences in Chemistry, Biotechnology and Health, KTH Royal Institute of Technology, SE-106 91 Stockholm, Sweden., De Vico L; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Dobrautz W; Chalmers University of Technology, Department of Chemistry and Chemical Engineering, 41296 Gothenburg, Sweden., Dong SS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Chemical Biology, Department of Physics, and Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States., Feng R; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Department of Chemistry, Fudan University, Shanghai 200433, China., Ferré N; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France., Filatov Gulak M; Department of Chemistry, Kyungpook National University, Daegu 702-701, South Korea., Gagliardi L; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Garavelli M; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., González L; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Guan Y; State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China., Guo M; SSRL, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Hennefarth MR; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Hermes MR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Hoyer CE; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, University of Washington, Seattle, Washington 98195, United States., Huix-Rotllant M; Institut de Chimie Radicalaire (UMR-7273), Aix-Marseille Univ, CNRS, ICR 13013 Marseille, France., Jaiswal VK; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Kaiser A; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Kaliakin DS; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Khamesian M; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden., King DS; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Kochetov V; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Krośnicki M; Institute of Theoretical Physics and Astrophysics, Faculty of Mathematics, Physics and Informatics, University of Gdańsk, ul Wita Stwosza 57, 80-952, Gdańsk, Poland., Kumaar AA; HPQC Labs, Waterloo, N2T 2K9 Ontario Canada., Larsson ED; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden., Lehtola S; Molecular Sciences Software Institute, Blacksburg, Virginia 24061, United States.; Department of Chemistry, University of Helsinki, P.O. Box 55, FI-00014 University of Helsinki, Finland., Lepetit MB; Condensed Matter Theory Group, Institut Néel, CNRS UPR 2940, 38042 Grenoble, France.; Theory Group, Institut Laue Langevin, 38042 Grenoble, France., Lischka H; Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, United States., López Ríos P; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Lundberg M; Department of Chemistry - Ångström Laboratory, Uppsala University, SE-75120 Uppsala, Sweden., Ma D; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Mai S; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Marquetand P; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Merritt ICD; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France., Montorsi F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Mörchen M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Nenov A; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Nguyen VHA; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore., Nishimoto Y; Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan., Oakley MS; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Olivucci M; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States.; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Oppel M; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Padula D; Dipartimento di Biotecnologie, Chimica e Farmacia, Università di Siena, Via A. Moro 2, 53100 Siena, Italy., Pandharkar R; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States., Phung QM; Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan.; Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8601, Japan., Plasser F; Department of Chemistry, Loughborough University, Loughborough, LE11 3TU, U.K., Raggi G; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Quantum Materials and Software LTD, 128 City Road, London, EC1V 2NX, United Kingdom., Rebolini E; Scientific Computing Group, Institut Laue Langevin, 38042 Grenoble, France., Reiher M; ETH Zurich, Laboratory for Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zurich, Switzerland., Rivalta I; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Roca-Sanjuán D; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Romig T; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Safari AA; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Sánchez-Mansilla A; Department of Physical and Inorganic Chemistry, Universitat Rovira i Virgili, Tarragona 43007, Spain., Sand AM; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, United States., Schapiro I; Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Scott TR; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, The University of Chicago, Chicago, Illinois 60637, United States.; Department of Chemistry, University of California, Irvine, California 92697, United States., Segarra-Martí J; Instituto de Ciencia Molecular, Universitat de València, Catedrático José Beltrán Martínez n. 2, 46980 Paterna, Spain., Segatta F; Department of Industrial Chemistry 'Toso Montanari', University of Bologna, 40136 Bologna, Italy., Sergentu DC; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York 14260-3000, United States.; Laboratory RA-03, RECENT AIR, A. I. Cuza University of Iaşi, RA-03 Laboratory (RECENT AIR), Iaşi 700506, Romania., Sharma P; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Shepard R; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, USA., Shu Y; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Staab JK; The Department of Chemistry, The University of Manchester, M13 9PL, Manchester, U.K., Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.; Department of Chemistry and Biochemistry, University of Alabama, Tuscaloosa, Alabama 35487-0336, United States., Sørensen LK; University Library, University of Southern Denmark, DK-5230 Odense M, Denmark., Tenorio BNC; Department of Chemistry, Technical University of Denmark, Kemitorvet Bldg 207, 2800 Kongens Lyngby, Denmark., Truhlar DG; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Ungur L; Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543 Singapore., Vacher M; Nantes Université, CNRS, CEISAM, UMR 6230, F-44000 Nantes, France., Veryazov V; Division of Theoretical Chemistry, Chemical Centre, Lund University, P.O. Box 124, SE-22100, Lund, Sweden., Voß TA; Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany., Weser O; Electronic Structure Theory Department, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany., Wu D; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Yang X; Chemistry Department, Bowling Green State University, Overmann Hall, Bowling Green, Ohio 43403, United States., Yarkony D; Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States., Zhou C; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States., Zobel JP; Institute of Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Straße 17, A-1090 Vienna, Austria., Lindh R; Department of Chemistry - BMC, Uppsala University, P.O. Box 576, SE-75123 Uppsala, Sweden.; Uppsala Center for Computational Chemistry (UC3), Uppsala University, PO Box 576, SE-751 23 Uppsala. Sweden.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Oct 24; Vol. 19 (20), pp. 6933-6991. Date of Electronic Publication: 2023 May 22.

Electron transitions in a Ce(III)-catecholate metal-organic framework.

Autor: Knapp JG; Department of Chemistry and International Institute for Nanotechnology, Northwestern University, 2145 Sheridan Rd, Evanston IL, 60208, USA. o-farha@northwestern.edu., Ray D; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Pleasant St SE, Minneapolis, MN 55455, USA., Calio PB; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, and Chicago Center for Theoretical Chemistry, the University of Chicago, 5735 S Ellis Ave, Chicago, IL 60637, USA., Wasson MC; Department of Chemistry and International Institute for Nanotechnology, Northwestern University, 2145 Sheridan Rd, Evanston IL, 60208, USA. o-farha@northwestern.edu., Scott TR; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, and Chicago Center for Theoretical Chemistry, the University of Chicago, 5735 S Ellis Ave, Chicago, IL 60637, USA., Gagliardi L; Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, and Chicago Center for Theoretical Chemistry, the University of Chicago, 5735 S Ellis Ave, Chicago, IL 60637, USA., Farha OK; Department of Chemistry and International Institute for Nanotechnology, Northwestern University, 2145 Sheridan Rd, Evanston IL, 60208, USA. o-farha@northwestern.edu.

Publikováno v: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2022 Jan 06; Vol. 58 (4), pp. 525-528. Date of Electronic Publication: 2022 Jan 06.

The hopping mechanism of the hydrated excess proton and its contribution to proton diffusion in water.

Autor: Arntsen C; Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA., Chen C; Department of Mechanical and Nuclear Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, USA., Calio PB; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA., Li C; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA., Voth GA; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 May 21; Vol. 154 (19), pp. 194506.

Minimal Experimental Bias on the Hydrogen Bond Greatly Improves Ab Initio Molecular Dynamics Simulations of Water.

Autor: Calio PB; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States., Hocky GM; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States.; Department of Chemistry, New York University, New York, New York 10003, United States., Voth GA; Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2020 Sep 08; Vol. 16 (9), pp. 5675-5684. Date of Electronic Publication: 2020 Aug 13.

Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly.

Autor: Katiyar A; Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA. wthompson@ku.edu., Freire Sovierzoski JC; Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA. wthompson@ku.edu., Calio PB; Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA. wthompson@ku.edu., Vartia AA; Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA. wthompson@ku.edu., Thompson WH; Department of Chemistry, University of Kansas, Lawrence, KS 66045, USA. wthompson@ku.edu.

Publikováno v: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2019 Jun 11; Vol. 55 (46), pp. 6591-6594. Date of Electronic Publication: 2019 May 22.